ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide

C62H94N14O8S3 — CID 144829563

IUPACethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCC.CC.COc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCC(N5CCCCC5)CC4)ccc3n2)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C(C)C)CC4)c(C)c3n2)cc1NS(C)(=O)=O
InChIInChI=1S/C30H41N7O4S.C28H41N7O4S2.2C2H6/c1-40-30-27(34-42(2,38)39)19-23(20-31-30)28-32-26-7-6-22(18-25(26)29(33-28)37-14-16-41-17-15-37)21-35-12-8-24(9-13-35)36-10-4-3-5-11-36;1-18(2)33(4)21-7-9-34(10-8-21)17-23-19(3)24-25(40-23)27(35-11-13-39-14-12-35)31-26(30-24)20-15-22(32-41(6,36)37)28(38-5)29-16-20;2*1-2/h6-7,18-20,24,34H,3-5,8-17,21H2,1-2H3;15-16,18,21,32H,7-14,17H2,1-6H3;2*1-2H3
InChIKeyXHEGSGYDUSLIFA-UHFFFAOYSA-N
MW1259.72 g/mol
LogP8.99
Rot. Bonds17

About ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide

ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 144829563) has the molecular formula C62H94N14O8S3 and a molecular weight of 1259.72 g/mol. Its IUPAC name is ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Nameethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide
PubChem CID144829563
Molecular FormulaC62H94N14O8S3
Molecular Weight1259.72 g/mol
Exact Mass1258.65
IUPAC Nameethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCC.CC.COc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCC(N5CCCCC5)CC4)ccc3n2)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C(C)C)CC4)c(C)c3n2)cc1NS(C)(=O)=O
InChIInChI=1S/C30H41N7O4S.C28H41N7O4S2.2C2H6/c1-40-30-27(34-42(2,38)39)19-23(20-31-30)28-32-26-7-6-22(18-25(26)29(33-28)37-14-16-41-17-15-37)21-35-12-8-24(9-13-35)36-10-4-3-5-11-36;1-18(2)33(4)21-7-9-34(10-8-21)17-23-19(3)24-25(40-23)27(35-11-13-39-14-12-35)31-26(30-24)20-15-22(32-41(6,36)37)28(38-5)29-16-20;2*1-2/h6-7,18-20,24,34H,3-5,8-17,21H2,1-2H3;15-16,18,21,32H,7-14,17H2,1-6H3;2*1-2H3
InChIKeyXHEGSGYDUSLIFA-UHFFFAOYSA-N
XLogP8.99
TPSA226.04 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.72
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 162371654
2,4-difluoro-N-[2-methoxy-5-[7-[(3R)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 162371681
N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122427967
N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxypyridin-3-yl]methanesulfonamide
CID 122428071
N-[5-[7-[(4-fluoropiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428439
N-[5-[7-[[4-(2-fluoropropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428511
4-[[4-[5-(methanesulfonamido)-6-methoxypyridin-3-yl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 122432278
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]pyridin-3-yl]cyclopropanesulfonamide
CID 122432282
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]pyridin-3-yl]methanesulfonamide
CID 122432340
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]pyridin-3-yl]methanesulfonamide
CID 122432348
N-[5-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxypyridin-3-yl]methanesulfonamide
CID 122432354
N-[5-[7-[[4-(2-fluoropropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
CID 122432390

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide (CID 144829563) is ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide is CC.CC.COc1ncc(-c2nc(N3CCOCC3)c3cc(CN4CCC(N5CCCCC5)CC4)ccc3n2)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N(C)C(C)C)CC4)c(C)c3n2)cc1NS(C)(=O)=O.
What is the InChIKey of ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is XHEGSGYDUSLIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O4S.C28H41N7O4S2.2C2H6/c1-40-30-27(34-42(2,38)39)19-23(20-31-30)28-32-26-7-6-22(18-25(26)29(33-28)37-14-16-41-17-15-37)21-35-12-8-24(9-13-35)36-10-4-3-5-11-36;1-18(2)33(4)21-7-9-34(10-8-21)17-23-19(3)24-25(40-23)27(35-11-13-39-14-12-35)31-26(30-24)20-15-22(32-41(6,36)37)28(38-5)29-16-20;2*1-2/h6-7,18-20,24,34H,3-5,8-17,21H2,1-2H3;15-16,18,21,32H,7-14,17H2,1-6H3;2*1-2H3.
What are the key properties of ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide?
ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 1259.72 g/mol, XLogP of 8.99, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-methoxy-5-[7-methyl-6-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]methanesulfonamide;N-[2-methoxy-5-[4-morpholin-4-yl-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 144829563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).